CID 11740318

(3s)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1h-imidazol-1-yl)phenoxy]piperidine

Structural Information

Molecular Formula
C22H23N3O3
SMILES
C1C[C@@H](CN(C1)CC2=CC3=C(C=C2)OCO3)OC4=CC=C(C=C4)N5C=CN=C5
InChI
InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
InChIKey
HHOPJGKEAIIIDF-FQEVSTJZSA-N
Compound name
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

377.17395 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 186.9
[M+Na]+ 400.16317 192.2
[M-H]- 376.16667 197.1
[M+NH4]+ 395.20777 195.3
[M+K]+ 416.13711 189.2
[M+H-H2O]+ 360.17121 175.9
[M+HCOO]- 422.17215 201.2
[M+CH3COO]- 436.18780 195.9
[M+Na-2H]- 398.14862 186.1
[M]+ 377.17340 186.0
[M]- 377.17450 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe